Dataset

heteronuclear single quantum coherence (HSQC)

dataset for heteronuclear single quantum coherence (HSQC)

Chemical Information

molecular Image
InChI InChI=1S/C4H9NO2/c1-4(6)5(2)7-3/h1-3H3
SMILES CON(C(=O)C)C
InChI Key OYVXVLSZQHSNDK-UHFFFAOYSA-N
Exact Mass 103.120 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/OYVXVLSZQHSNDK-UHFFFAOYSA-N/CHMO0000604
License URL
Source https://www.chemotion-repository.net/inchikey/OYVXVLSZQHSNDK-UHFFFAOYSA-N/CHMO0000604
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-11-22
Related Molecule
  • N-methoxy-N-methylacetamide
    • Field Value
    Measurement Technique heteronuclear single quantum coherence
    Measurement Variables
    date : 2025-11-19

    starting time : 18:56:56 UTC

    creator : Simone Gräßle

    label : CCP-3767

    id : 396245

    Solvent : CDCl3

    temperature : 298.054352566878 K

    PULPROG : hsqcedetgp

    number of scans : 2 scans

    instrument : Avance NEO 400

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    J208.742A Nikkaji
    DTXSID10336948 EPA CompTox Dashboard
    16043963 PubChem: Thomson Pharma
    78191-00-1 ACToR
    537505 PubChem
    516063 eMolecules
    ZINC000002528020 ZINC
    CB6466684 ChemicalBook
    SCHEMBL218587 SureChEMBL
    20208715 NMRShiftDB
    The data in this table is sourced from UniChem at EBI.